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NdCdRh

Alexandria ALEX

Alex-ID: agm015890565 · Space group: P2_1/m (#11)

Basic Information

Formula
NdCdRh
Alex-ID
agm015890565
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
403.68
ų
Cell a
7.4794
Å
Cell b
4.1409
Å
Cell c
13.0340
Å
α angle
90.00
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCdRh
Nd
6.00 · 33.3%
Cd
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.5680
eV/atom
Corrected total energy
-88.5090
eV
Raw total energy
-88.5090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.0853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9681_spg51

Decomposition

NdCdRh

Computed at

2024-12-23 12:00:17

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015890565).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm015890565
data_agm015890565
_cell_length_a     7.47935
_cell_length_b     4.14088
_cell_length_c     13.03395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.05482
_cell_angle_gamma  90.00000
_cell_volume       403.67575
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.54832 0.25000 0.12086 1.00000
  Nd2 Nd 0.94728 0.75000 0.78559 1.00000
  Nd3 Nd 0.05272 0.25000 0.21441 1.00000
  Nd4 Nd 0.65811 0.25000 0.41693 1.00000
  Nd5 Nd 0.45168 0.75000 0.87914 1.00000
  Nd6 Nd 0.34189 0.75000 0.58307 1.00000
  Cd1 Cd 0.00419 0.75000 0.41440 1.00000
  Cd2 Cd 0.86883 0.75000 0.04008 1.00000
  Cd3 Cd 0.62046 0.25000 0.70266 1.00000
  Cd4 Cd 0.13117 0.25000 0.95992 1.00000
  Cd5 Cd 0.37954 0.75000 0.29734 1.00000
  Cd6 Cd 0.99581 0.25000 0.58560 1.00000
  Rh1 Rh 0.74057 0.75000 0.57477 1.00000
  Rh2 Rh 0.24408 0.25000 0.75119 1.00000
  Rh3 Rh 0.73930 0.25000 0.91117 1.00000
  Rh4 Rh 0.25943 0.25000 0.42523 1.00000
  Rh5 Rh 0.26070 0.75000 0.08883 1.00000
  Rh6 Rh 0.75592 0.75000 0.24881 1.00000
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